some more steps to final version

diff --git a/posic/thesis/ack.tex b/posic/thesis/ack.tex
index 608c741..b3440ee 100644 (file)
--- a/posic/thesis/ack.tex
+++ b/posic/thesis/ack.tex
@@ -1,6 +1,6 @@
 \newpage
 \addcontentsline{toc}{chapter}{Acknowledgment}
-\chapter*{Acknowledgment}
+\chapter*{Acknowledgment\markboth{Acknowledgment}{}}
 
 First of all, I would like to thank my official advisers Prof. Dr. Bernd Stritzker and Prof. Dr. Kai Nordlund for accepting me as a doctoral candidate at their chairs at the University of Augsburg and the University of Helsinki.
 I am grateful to Prof. Dr. Bernd Stritzker who, although being an experimental scientist, gave me the opportunity to work on a rather theoretical field.

diff --git a/posic/thesis/code.tex b/posic/thesis/code.tex
index 37039f8..bb6dc61 100644 (file)
--- a/posic/thesis/code.tex
+++ b/posic/thesis/code.tex
@@ -9,75 +9,75 @@ The \textsc{vasp} utilities reside in the {\em vasp\_tools} subdirectory include
 
 \subsection{The molecular dynamics application}
 
-\paragraph{mdrun.\{c,h\}}
-constitutes the actual, executable molecular dynamics application program.
-\paragraph{config.default}
-is a sample configuration file that is parsed by the {\em mdrun} application.
-\paragraph{moldyn.\{c,h\}}
-includes all the molecular dynamics routines.
-\paragraph{potentials/albe.\{c,h\}}
-implements the energy and force evaluation of the potential.
-\paragraph{list/list.\{c,h\}}
-contains code for the management of linked lists.
-\paragraph{random/random.\{c,h\}}
-deals with random numbers and distributions.
-\paragraph{math/math.h}
-provides inlined mathematical functions.
-\paragraph{runmd, runmd\_rx200}
-script starting the {\em mdrun} application and postprocessing.
+\textbf{mdrun.\{c,h\}}
+constitutes the actual, executable molecular dynamics application program.\\
+\textbf{config.default}
+is a sample configuration file that is parsed by the {\em mdrun} application.\\
+\textbf{moldyn.\{c,h\}}
+includes all the molecular dynamics routines.\\
+\textbf{potentials/albe.\{c,h\}}
+implements the energy and force evaluation of the potential.\\
+\textbf{list/list.\{c,h\}}
+contains code for the management of linked lists.\\
+\textbf{random/random.\{c,h\}}
+deals with random numbers and distributions.\\
+\textbf{math/math.h}
+provides inlined mathematical functions.\\
+\textbf{runmd, runmd\_rx200}
+starts the {\em mdrun} application and postprocessing.
 
 \subsection{Postprocessing tools}
 
-\paragraph{calc\_delta\_e}
-determines defect formation energies using SiC as a particle reservoir.
-\paragraph{pair\_correlation\_calc.c}
-computes the radial distribution function.
-\paragraph{display\_atom\_data.c}
-displays atom specific information.
-\paragraph{bond\_analyze.c}
-counts the amount of C atoms that have four Si neighbors.
-\paragraph{bond\_analyze\_script}
-performs bond analysis on a large quantity of data.
-\paragraph{search\_bonds.c}
-prints out pairs of atoms featuring specific bond properties.
-\paragraph{visual\_atoms.c}
-creates a detailed atomic data file.
-\paragraph{visualize}
-creates images of atomic configurations.
-\paragraph{parcasconv}
-converts \textsc{parcas} output to \textsc{posic} format.
-\paragraph{povconv}
-converts \textsc{posic} output to \textsc{parcas/rasmol} format.
-\paragraph{s2xyz.c}
-extracts (modified) {\em xyz} data from \textsc{posic} save files.
-\paragraph{ppm2avi}
+\textbf{calc\_delta\_e}
+determines defect formation energies using SiC as a particle reservoir.\\
+\textbf{pair\_correlation\_calc.c}
+computes the radial distribution function.\\
+\textbf{display\_atom\_data.c}
+displays atom specific information.\\
+\textbf{bond\_analyze.c}
+counts the amount of C atoms that have four Si neighbors.\\
+\textbf{bond\_analyze\_script}
+performs bond analysis on a large quantity of data.\\
+\textbf{search\_bonds.c}
+prints out pairs of atoms featuring specific bond properties.\\
+\textbf{visual\_atoms.c}
+creates a detailed atomic data file.\\
+\textbf{visualize}
+creates images of atomic configurations.\\
+\textbf{parcasconv}
+converts \textsc{parcas} output to \textsc{posic} format.\\
+\textbf{povconv}
+converts \textsc{posic} output to \textsc{parcas/rasmol} format.\\
+\textbf{s2xyz.c}
+extracts (modified) {\em xyz} data from \textsc{posic} save files.\\
+\textbf{ppm2avi}
 creates a movie out of atomic configuration images.
 
 \section[{\normalfont\textsc{vasp}} utilities]{VASP utilities}
 
 \subsection[Operating {\normalfont\textsc{vasp}}]{Operating VASP}
 
-\paragraph{create\_lattice.c}
-create the lattice in \textsc{vasp} POSCAR format.
-\paragraph{runvasp\_rx200}
-executing \textsc{vasp} on the Augsburg Linux Compute Cluster.
-\paragraph{sd\_rot\_all-atoms.patch}
-enables selected dynamics in a user-defined basis for every atom.
-\paragraph{mig\_fullct.sh}
+\textbf{create\_lattice.c}
+creates the lattice in \textsc{vasp} POSCAR format.\\
+\textbf{runvasp\_rx200}
+executes \textsc{vasp} on the Augsburg Linux Compute Cluster.\\
+\textbf{sd\_rot\_all-atoms.patch}
+enables selected dynamics in a user-defined basis for every atom.\\
+\textbf{mig\_fullct.sh}
 calculates a series of configurations within a migration path.
 
 \subsection{Postprocessing utilities}
 
-\paragraph{mig\_calc}
-prints out the configurational energies within a migration path.
-\paragraph{e\_coh}
-calculates the cohesive energy.
-\paragraph{e\_form\_tersoff}
-calculates defect formation energies using SiC as a particle reservoir.
-\paragraph{e\_fc}
-calculates the binding energy of a defect pair.
-\paragraph{get\_ks\_levels}
-creates the Kohn-Sham level diagram.
-\paragraph{visualize}
+\textbf{mig\_calc}
+prints out the configurational energies within a migration path.\\
+\textbf{e\_coh}
+calculates the cohesive energy.\\
+\textbf{e\_form\_tersoff}
+calculates defect formation energies using SiC as a particle reservoir.\\
+\textbf{e\_fc}
+calculates the binding energy of a defect pair.\\
+\textbf{get\_ks\_levels}
+creates the Kohn-Sham level diagram.\\
+\textbf{visualize}
 creates images of atomic configurations.
 

diff --git a/posic/thesis/d_tersoff.tex b/posic/thesis/d_tersoff.tex
index 8492963..92b421f 100644 (file)
--- a/posic/thesis/d_tersoff.tex
+++ b/posic/thesis/d_tersoff.tex
@@ -185,7 +185,7 @@ Concerning $b_{ij}$, in addition to the angular term, the derivative of the cut-
 
   \subsection{Code realization}
 
-The implementation of the force evaluation shown in the following is applied to the potential designed by Erhard and Albe \cite{albe_sic_pot}.
+The implementation of the force evaluation shown in the following is applied to the potential designed by Erhart and Albe \cite{albe_sic_pot}.
 There are slight differences compared to the original potential by Tersoff:
 \begin{itemize}
  \item Difference in sign of the attractive part.

diff --git a/posic/thesis/thesis.tex b/posic/thesis/thesis.tex
index dd3eacc..82dc58d 100644 (file)
--- a/posic/thesis/thesis.tex
+++ b/posic/thesis/thesis.tex
@@ -3,8 +3,10 @@
 %\documentclass[twoside,a4paper,11pt,draft]{book}
 \usepackage[activate]{pdfcprot}
 \usepackage{verbatim}
-\usepackage{a4}
-\usepackage{a4wide}
+%\usepackage{layout}
+%\usepackage{a4}
+%\usepackage{a4wide}
+\usepackage[a4paper,textheight=636pt,textwidth=442pt,includeheadfoot]{geometry}
 \usepackage[english,german]{babel}
 \usepackage[latin1]{inputenc}
 \usepackage[T1]{fontenc}
@@ -20,6 +22,9 @@
 \usepackage{rotating}
 \usepackage{fancyhdr}
 
+% custom sections
+\usepackage{titlesec}
+
 % cites
 \usepackage[numbers,sort,compress]{natbib}
 
@@ -70,17 +75,17 @@
 %}
 
 \pagestyle{fancy}
-\fancyhf{}
-\fancyhead[EL]{\thepage}
-\fancyhead[ER]{\leftmark}
-\fancyhead[OL]{\rightmark}
-\fancyhead[OR]{\thepage}
-\renewcommand{\sectionmark}[1]{
- \markboth{\thesection{} #1}{\thesection{} #1}
+
+\renewcommand{\chaptermark}[1]{
+ \markboth{\thechapter.\ #1}{}
 }
-\renewcommand{\subsectionmark}[1]{
- \markright{\thesubsection{} #1}
+\renewcommand{\sectionmark}[1]{
+ \markright{\thesection.\ #1}
 }
+\fancyhf{}
+\fancyhead[LE,RO]{\thepage}
+\fancyhead[LO]{\nouppercase\rightmark}
+\fancyhead[RE]{\nouppercase\leftmark}
 
 % hyphenation
 \hyphenation{}
@@ -131,6 +136,7 @@
 
 \backmatter{}
 \include{literature}
+\include{cv}
 \include{publications}
 \include{ack}
 

diff --git a/posic/thesis/title.tex b/posic/thesis/title.tex
index e0f0a73..e4f0149 100644 (file)
--- a/posic/thesis/title.tex
+++ b/posic/thesis/title.tex
@@ -44,19 +44,21 @@
   \vspace{60pt}
 
   {\large
-  Augsburg, Juli 2011
+  Augsburg, August 2011
   }
 
 \end{center}
 
 \newpage
 
-\raisebox{600pt}{ }
+%\raisebox{600pt}{ }
+\raisebox{586pt}{ }
 
 \begin{tabular}{ll}
 Erstgutachter: & Prof. Dr. Bernd Stritzker \\
-Zweitgutachter: & Prof. Dr. Kai Nordlund \\
-Tag der m"undlichen Pr"ufung: & 27. Juli 2011 \\
+Zweitgutachter: & Priv.-Doz. Dr. habil. Volker Eyert \\
+Drittgutachter: & Prof. Dr. Kai Nordlund \\
+Tag der m"undlichen Pr"ufung: & \underline{\hspace*{0.7cm}}. Oktober 2011\\
 \end{tabular}
 
 % switch back to english